FMO DATABASE

FMODB ID: N9V7Q

Calculation Name: 4BXT-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4BXT

Chain ID: B

ChEMBL ID:

UniProt ID: Q91KZ5

Base Structure: X-ray

Registration Date: 2023-06-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	25
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-75762.640234
FMO2-HF: Nuclear repulsion	65786.602611
FMO2-HF: Total energy	-9976.037624
FMO2-MP2: Total energy	-10004.866264

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(B:170:LEU)

Summations of interaction energy for fragment #1(B:170:LEU)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-5.023	-0.703	4.66	-2.659	-6.319	-0.009

Interaction energy analysis for fragmet #1(B:170:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.017 / q_NPA : -0.016

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

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X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	B	172	ILE	0	0.034	0.009	3.129	-2.973	-0.860	0.091	-1.018	-1.186	-0.003
4	B	173	GLU	-1	-0.817	-0.901	5.741	-0.645	-0.645	0.000	0.000	0.000	0.000
5	B	174	ALA	0	0.070	0.043	2.149	-0.374	-0.628	2.952	-0.783	-1.915	-0.006
6	B	175	ARG	1	0.874	0.936	2.356	-0.732	1.453	1.616	-0.819	-2.982	0.000
7	B	176	LEU	0	-0.009	-0.007	4.234	0.102	0.285	0.002	-0.032	-0.152	0.000
8	B	177	GLU	-1	-0.900	-0.935	6.216	-1.026	-1.026	0.000	0.000	0.000	0.000
9	B	178	SER	0	-0.058	-0.041	4.306	0.178	0.271	-0.001	-0.007	-0.084	0.000
10	B	179	ILE	0	-0.019	-0.022	6.407	0.210	0.210	0.000	0.000	0.000	0.000
11	B	180	GLU	-1	-0.933	-0.965	9.091	-0.338	-0.338	0.000	0.000	0.000	0.000
12	B	181	GLU	-1	-0.804	-0.884	9.470	-0.599	-0.599	0.000	0.000	0.000	0.000
13	B	182	LYS	1	0.826	0.883	7.883	0.731	0.731	0.000	0.000	0.000	0.000
14	B	183	LEU	0	-0.008	-0.004	12.067	0.063	0.063	0.000	0.000	0.000	0.000
15	B	184	SER	0	0.017	0.017	14.640	0.054	0.054	0.000	0.000	0.000	0.000
16	B	185	MET	0	-0.039	-0.010	13.851	0.023	0.023	0.000	0.000	0.000	0.000
17	B	186	ILE	0	0.006	0.007	15.213	0.032	0.032	0.000	0.000	0.000	0.000
18	B	187	LEU	0	0.006	0.000	18.231	0.027	0.027	0.000	0.000	0.000	0.000
19	B	188	GLY	0	-0.025	-0.012	19.869	0.020	0.020	0.000	0.000	0.000	0.000
20	B	189	LEU	0	0.017	-0.007	18.915	0.016	0.016	0.000	0.000	0.000	0.000
21	B	190	LEU	0	-0.012	0.009	21.914	0.015	0.015	0.000	0.000	0.000	0.000
22	B	191	ARG	1	0.920	0.969	23.700	0.164	0.164	0.000	0.000	0.000	0.000
23	B	192	THR	0	-0.059	-0.039	24.899	0.011	0.011	0.000	0.000	0.000	0.000
24	B	193	LEU	0	-0.012	0.013	25.837	0.008	0.008	0.000	0.000	0.000	0.000
25	B	194	ASN	0	-0.069	-0.031	29.236	0.010	0.010	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:170:LEU)